MMsINC Database Search


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MMsINC code: MMs01883544

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O1CCN(CC1)CCNc1ncnc2c1oc1c2cccc1

InChI:

InChI=1/C16H18N4O2/c1-2-4-13-12(3-1)14-15(22-13)16(19-11-18-14)17-5-6-20-7-9-21-10-8-20/h1-4,11H,5-10H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3234 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -3.84564	SlogP: 2.1201	Reactive groups: 0

Topological Properties
Globularity: 0.0221452	Sterimol/B1: 3.10078	Sterimol/B2: 3.16934	Sterimol/B3: 4.17993
Sterimol/B4: 5.65788	Sterimol/L: 17.809

Surface and Volume Properties
Accessible surface: 555.781	Positive charged surface: 426.929	Negative charged surface: 123.008	Volume: 284.125
Hydrophobic surface: 442.732	Hydrophilic surface: 113.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01883545
IBS-ZINC04302421